(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H19N9O6S3 — CID 139879547

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139879547) has the molecular formula C20H19N9O6S3 and a molecular weight of 577.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139879547
• Molecular Formula: C20H19N9O6S3
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(CNC=O)n4c3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H19N9O6S3/c1-35-25-12(15-24-20(21)38-26-15)16(31)23-13-17(32)29-14(19(33)34)9(5-37-18(13)29)3-27-4-11-28(8-27)10(6-36-11)2-22-7-30/h4,6-8,13,18H,2-3,5H2,1H3,(H4-,21,22,23,24,26,30,31,33,34)/b25-12-/t13-,18-/m1/s1
• InChIKey: XNSXHJLCDQRXFF-FKUTWSMPSA-N
• XLogP: -2.58
• TPSA: 200.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139879547) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(CNC=O)n4c3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XNSXHJLCDQRXFF-FKUTWSMPSA-N. The full InChI is InChI=1S/C20H19N9O6S3/c1-35-25-12(15-24-20(21)38-26-15)16(31)23-13-17(32)29-14(19(33)34)9(5-37-18(13)29)3-27-4-11-28(8-27)10(6-36-11)2-22-7-30/h4,6-8,13,18H,2-3,5H2,1H3,(H4-,21,22,23,24,26,30,31,33,34)/b25-12-/t13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 577.63 g/mol, XLogP of -2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139879547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).